(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C28H23ClF6N2O3 — CID 87252396

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 87252396) has the molecular formula C28H23ClF6N2O3 and a molecular weight of 584.94 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 87252396
• Molecular Formula: C28H23ClF6N2O3
• Molecular Weight: 584.94 g/mol
• Exact Mass: 584.13
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: C/C=C/c1ccc(-c2cc(Cl)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
• InChI: InChI=1S/C28H23ClF6N2O3/c1-4-5-20-7-8-21(22-13-19(29)6-9-24(22)39-3)23(36-20)14-37-15(2)25(40-26(37)38)16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h4-13,15,25H,14H2,1-3H3/b5-4+/t15-,25-/m0/s1
• InChIKey: YXAQLSHIHJVHMJ-ZVGRGZKGSA-N
• XLogP: 8.56
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.94
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 87252396) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is C/C=C/c1ccc(-c2cc(Cl)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1.

What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is YXAQLSHIHJVHMJ-ZVGRGZKGSA-N. The full InChI is InChI=1S/C28H23ClF6N2O3/c1-4-5-20-7-8-21(22-13-19(29)6-9-24(22)39-3)23(36-20)14-37-15(2)25(40-26(37)38)16-10-17(27(30,31)32)12-18(11-16)28(33,34)35/h4-13,15,25H,14H2,1-3H3/b5-4+/t15-,25-/m0/s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 584.94 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(5-chloro-2-methoxyphenyl)-6-[(E)-prop-1-enyl]-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 87252396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).